Molecule

ID:5543

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅O₄P
Molecular Mass
194.165361
Exact Mass
194.07079559
Charge
0
InChI
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
InChIKey
ACMQFLCUSWMWKH-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(=O)CP(=O)(O)O
Isomeric Smiles
CCCCCC(=O)CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.683434
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5630746
LogD (pH = 7.4)
-1.6404912
Log P
0.7305056
Molar Refractivity
45.615
Polarizability
18.001152
Polar Surface Area
74.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.49
LOG S
-1.22
Solubility (Water)
1.16e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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